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Near-dissociation states and coupled potential curves for the HeN+ complex

Soldán, P.; Hutson, J.M.

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Authors

P. Soldán



Abstract

The near-dissociation microwave rovibronic spectra of HeN+ [Carrington et al., Chem. Phys. Lett. 262, 598 (1996)] are used to obtain coupled potential energy curves for the six electronic states correlating with He+N+ 3P0, 3P1, and 3P2. High-quality ab initio calculations are carried out, using a spin-restricted open-shell coupled-cluster method with an augmented correlation-consistent quintuple-zeta basis set (aug-cc-pV5Z). Fully coupled calculations of bound and quasibound states are performed, including all six electronic states, and suggest two possible assignments of the observed transitions. The potentials are then morphed (scaled) to reproduce the experimental frequencies. One of the two assignments, designated SH1, is preferred because it gives a more satisfactory explanation of the observed hyperfine splittings. The corresponding morphed potential has well depths of 1954 cm−1 and 192 cm−1 for the spin-free 3Σ− and 3Π curves, respectively.

Citation

Soldán, P., & Hutson, J. (2002). Near-dissociation states and coupled potential curves for the HeN+ complex. The Journal of Chemical Physics, 117(7), 3109-3119. https://doi.org/10.1063/1.1493176

Journal Article Type Article
Acceptance Date May 21, 2012
Publication Date Aug 15, 2002
Deposit Date Aug 19, 2015
Publicly Available Date Aug 19, 2015
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 117
Issue 7
Pages 3109-3119
DOI https://doi.org/10.1063/1.1493176

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Copyright Statement
© 2002 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 117, 3109 (2002) and may be found at http://dx.doi.org/10.1063/1.1493176





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